title: Structure determination of monohydrated trifolin (kaempferol 3-O-β-D-galactopyranoside) from laboratory powder diffraction data.
abstract: The crystal structure of monohydrated trifolin (kaempferol 3-O-β-D-galactopyranoside) (an important biologically active compound, which was isolated from the aerial part of Consolida oliveriana) has been determined from conventional laboratory X-ray powder diffraction data. Variable counting time technique was used during measurement and crystal structure was solved by means of Monte Carlo algorithm. The final structure was achieved by Rietveld refinement using both constraints and restraints on interatomic bond lengths and angles.
authors.affiliation: SpLine Spanish CRG Beamline at the ESRF. 6, Rue Jules Horowitz, BP 220, 38043 Grenoble Cedex 09, France; Instituto de Ciencia de Materiales de Madrid-ICMM/CSIC, Cantoblanco Madrid 28049, Spain. dasilvag@esrf.fr.
authors.forename: Iván
authors.initials: I
authors.lastname: da Silva
authors.forename: Jesús G
authors.initials: JG
authors.lastname: Díaz
authors.forename: Javier
authors.initials: J
authors.lastname: González-platas
mesh_terms: D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D005697:Galactosides / Q000737:chemistry*; D044949:Kaempferols / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D033362:Powder Diffraction; D029626:Ranunculaceae / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D004365:Drugs, Chinese Herbal; D005697:Galactosides; D044949:Kaempferols; C066407:kaempferol-3-O-galactoside
keywords: Monte Carlo; X-ray powder diffractometry; ab initio calculations; crystal structure; crystallography